ethyl 1-methyl-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 375769
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: C1(C(=O)OCC)(CN(CCC1)C)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C)CCOc1ccccc1
• InChI: InChI=1S/C17H25NO3/c1-3-20-16(19)17(10-7-12-18(2)14-17)11-13-21-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3
• InChIKey: QIUWVFYPCZAVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-methyl-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3161659
• LogD (pH = 7.4): 1.329084
• Log P: 2.8199456
• 摩尔折射率: 83.0243 cm^3
• 极化性: 32.82386 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -1.99
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5